N-[2-(1-adamantyl)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide

C20H28ClNO4S — CID 3302395

IUPACN-[2-(1-adamantyl)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)c(OC)cc1Cl
InChIInChI=1S/C20H28ClNO4S/c1-25-17-9-19(18(26-2)8-16(17)21)27(23,24)22-4-3-20-10-13-5-14(11-20)7-15(6-13)12-20/h8-9,13-15,22H,3-7,10-12H2,1-2H3
InChIKeyHESSJCLEMRBJEL-UHFFFAOYSA-N
MW413.97 g/mol
LogP4.24
Rot. Bonds7

About N-[2-(1-adamantyl)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide

N-[2-(1-adamantyl)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide (PubChem CID 3302395) has the molecular formula C20H28ClNO4S and a molecular weight of 413.97 g/mol. Its IUPAC name is N-[2-(1-adamantyl)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[2-(1-adamantyl)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide
PubChem CID3302395
Molecular FormulaC20H28ClNO4S
Molecular Weight413.97 g/mol
Exact Mass413.14
IUPAC NameN-[2-(1-adamantyl)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)c(OC)cc1Cl
InChIInChI=1S/C20H28ClNO4S/c1-25-17-9-19(18(26-2)8-16(17)21)27(23,24)22-4-3-20-10-13-5-14(11-20)7-15(6-13)12-20/h8-9,13-15,22H,3-7,10-12H2,1-2H3
InChIKeyHESSJCLEMRBJEL-UHFFFAOYSA-N
XLogP4.24
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.97
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1-adamantyloxy)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide
CID 4233351
N-(1-Adamantan-1-yl-propyl)-2,5-dimethoxy-benzenesulfonamide
CID 585047
N-(1-Adamantylmethyl)-4-chloro-3-methoxybenzenesulfonamide
CID 585370
N-[2-(adamantan-1-yl)ethyl]-2,5-dimethoxybenzene-1-sulfonamide
CID 585497
N-[2-(adamantan-1-yl)ethyl]-5-chloro-2-methoxybenzene-1-sulfonamide
CID 585512
N-[(adamantan-1-yl)methyl]-3,4-dichloro-2-methoxybenzene-1-sulfonamide
CID 3441951
N-[2-(1-adamantyloxy)ethyl]-4-chloro-3-methoxybenzenesulfonamide
CID 3659323
N-[1-(adamantan-1-yl)propyl]-4-chloro-3-methoxybenzene-1-sulfonamide
CID 3942844
N-[1-(adamantan-1-yl)propyl]-5-chloro-2-methoxybenzene-1-sulfonamide
CID 3967542
N-(1-Adamantylmethyl)-2,5-dimethoxybenzenesulfonamide
CID 584860
N-[2-(adamantan-1-yl)ethyl]-4-chloro-3-methoxybenzene-1-sulfonamide
CID 585511
(Adamantanylpropyl)[(3,4-dichloro-2-methoxyphenyl)sulfonyl]amine
CID 3281063

Frequently Asked Questions

What is the IUPAC name of N-[2-(1-adamantyl)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[2-(1-adamantyl)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide (CID 3302395) is N-[2-(1-adamantyl)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[2-(1-adamantyl)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[2-(1-adamantyl)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide is COc1cc(S(=O)(=O)NCCC23CC4CC(CC(C4)C2)C3)c(OC)cc1Cl.
What is the InChIKey of N-[2-(1-adamantyl)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide?
The InChIKey is HESSJCLEMRBJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClNO4S/c1-25-17-9-19(18(26-2)8-16(17)21)27(23,24)22-4-3-20-10-13-5-14(11-20)7-15(6-13)12-20/h8-9,13-15,22H,3-7,10-12H2,1-2H3.
What are the key properties of N-[2-(1-adamantyl)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide?
N-[2-(1-adamantyl)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide has a molecular weight of 413.97 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1-adamantyl)ethyl]-4-chloro-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 3302395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).